7-ethyl-4-(methylamino)-N-[2-(4-piperazin-1-ylphenyl)ethyl]pyrrolo[2,3-c]pyridazine-3-carboxamide

C22H29N7O — CID 177269665

IUPAC7-ethyl-4-(methylamino)-N-[2-(4-piperazin-1-ylphenyl)ethyl]pyrrolo[2,3-c]pyridazine-3-carboxamide
SMILESCCn1ccc2c(NC)c(C(=O)NCCc3ccc(N4CCNCC4)cc3)nnc21
InChIInChI=1S/C22H29N7O/c1-3-28-13-9-18-19(23-2)20(26-27-21(18)28)22(30)25-10-8-16-4-6-17(7-5-16)29-14-11-24-12-15-29/h4-7,9,13,24H,3,8,10-12,14-15H2,1-2H3,(H,23,27)(H,25,30)
InChIKeyWWVCXLXFRKZWNM-UHFFFAOYSA-N
MW407.52 g/mol
LogP1.88
Rot. Bonds7

About 7-ethyl-4-(methylamino)-N-[2-(4-piperazin-1-ylphenyl)ethyl]pyrrolo[2,3-c]pyridazine-3-carboxamide

7-ethyl-4-(methylamino)-N-[2-(4-piperazin-1-ylphenyl)ethyl]pyrrolo[2,3-c]pyridazine-3-carboxamide (PubChem CID 177269665) has the molecular formula C22H29N7O and a molecular weight of 407.52 g/mol. Its IUPAC name is 7-ethyl-4-(methylamino)-N-[2-(4-piperazin-1-ylphenyl)ethyl]pyrrolo[2,3-c]pyridazine-3-carboxamide.

Molecular Properties

Compound Name7-ethyl-4-(methylamino)-N-[2-(4-piperazin-1-ylphenyl)ethyl]pyrrolo[2,3-c]pyridazine-3-carboxamide
PubChem CID177269665
Molecular FormulaC22H29N7O
Molecular Weight407.52 g/mol
Exact Mass407.24
IUPAC Name7-ethyl-4-(methylamino)-N-[2-(4-piperazin-1-ylphenyl)ethyl]pyrrolo[2,3-c]pyridazine-3-carboxamide
SMILESCCn1ccc2c(NC)c(C(=O)NCCc3ccc(N4CCNCC4)cc3)nnc21
InChIInChI=1S/C22H29N7O/c1-3-28-13-9-18-19(23-2)20(26-27-21(18)28)22(30)25-10-8-16-4-6-17(7-5-16)29-14-11-24-12-15-29/h4-7,9,13,24H,3,8,10-12,14-15H2,1-2H3,(H,23,27)(H,25,30)
InChIKeyWWVCXLXFRKZWNM-UHFFFAOYSA-N
XLogP1.88
TPSA87.11 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

5-(methylamino)-N-[2-(4-piperazin-1-ylphenyl)ethyl]furo[2,3-c]pyridazine-3-carboxamide
CID 168959392
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CID 166286647
N-[2-(4-piperidin-1-ylphenyl)ethyl]pyridine-4-carboxamide
CID 110404973
4-(cyanomethyl)-N-[2-(4-piperazin-1-ylphenyl)ethyl]-5-propan-2-ylpyrrolo[2,3-d][1,3]thiazole-2-carboxamide
CID 168958574
1-[4-(2-methoxyethyl)phenyl]piperazine
CID 170986156
5-(4-ethylpiperazin-1-yl)-N-[2-(4-fluorophenyl)ethyl]pyridine-2-carboxamide
CID 109186778
N-[2-[4-(azepan-1-yl)phenyl]ethyl]-4-methylbenzamide
CID 16889356
4-ethoxy-1-(4-fluorophenyl)-N-[2-(4-fluorophenyl)ethyl]pyrazole-3-carboxamide
CID 42109745
3-amino-N-[2-[4-(2,8-diazaspiro[4.5]decan-2-yl)phenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide
CID 146855503
2-methyl-N-[2-(4-pyrrolidin-1-ylphenyl)ethyl]propanamide
CID 16889525
benzyl formate;tert-butyl N-[2-(4-piperazin-1-ylphenyl)ethyl]carbamate
CID 174927688
N-[2-[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)phenyl]ethyl]-2-methyl-5-(methylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 168959020

Frequently Asked Questions

What is the IUPAC name of 7-ethyl-4-(methylamino)-N-[2-(4-piperazin-1-ylphenyl)ethyl]pyrrolo[2,3-c]pyridazine-3-carboxamide?
The IUPAC name of 7-ethyl-4-(methylamino)-N-[2-(4-piperazin-1-ylphenyl)ethyl]pyrrolo[2,3-c]pyridazine-3-carboxamide (CID 177269665) is 7-ethyl-4-(methylamino)-N-[2-(4-piperazin-1-ylphenyl)ethyl]pyrrolo[2,3-c]pyridazine-3-carboxamide.
What is the SMILES notation for 7-ethyl-4-(methylamino)-N-[2-(4-piperazin-1-ylphenyl)ethyl]pyrrolo[2,3-c]pyridazine-3-carboxamide?
The canonical SMILES for 7-ethyl-4-(methylamino)-N-[2-(4-piperazin-1-ylphenyl)ethyl]pyrrolo[2,3-c]pyridazine-3-carboxamide is CCn1ccc2c(NC)c(C(=O)NCCc3ccc(N4CCNCC4)cc3)nnc21.
What is the InChIKey of 7-ethyl-4-(methylamino)-N-[2-(4-piperazin-1-ylphenyl)ethyl]pyrrolo[2,3-c]pyridazine-3-carboxamide?
The InChIKey is WWVCXLXFRKZWNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N7O/c1-3-28-13-9-18-19(23-2)20(26-27-21(18)28)22(30)25-10-8-16-4-6-17(7-5-16)29-14-11-24-12-15-29/h4-7,9,13,24H,3,8,10-12,14-15H2,1-2H3,(H,23,27)(H,25,30).
What are the key properties of 7-ethyl-4-(methylamino)-N-[2-(4-piperazin-1-ylphenyl)ethyl]pyrrolo[2,3-c]pyridazine-3-carboxamide?
7-ethyl-4-(methylamino)-N-[2-(4-piperazin-1-ylphenyl)ethyl]pyrrolo[2,3-c]pyridazine-3-carboxamide has a molecular weight of 407.52 g/mol, XLogP of 1.88, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-4-(methylamino)-N-[2-(4-piperazin-1-ylphenyl)ethyl]pyrrolo[2,3-c]pyridazine-3-carboxamide is sourced from PubChem (CID 177269665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).